Atom

Mutiplicity
(2S + 1)

S=1/2 * unpaired electron
(S = total electronic spin)　

unpaired electron

CCSD(T) 6-31G*
(kcal/mol)

MP4 6-31G*
(kcal/mol)

MP2 6-31G*
(kcal/mol)

CCSD(T)
6-311+G(2df,2p)
(kcal/mol)

MP4
6-311+G(2df,2p)
(kcal/mol)

MP2
6-311+G(2df,2p)
(kcal/mol)

H

doublet
(2 * 1/2 + 1)

1/2 * 1 = 1/2

1
1s¹

-312.6

-312.6

-312.6

-313.6

-313.6

-313.6

He

single
(2 * 0 +1)

1/2 * 0 = 0

0
1s²

-1801.1

-1800.9

-1798.7

-1813.9

-1813.7

-1810.1

Li

doublet
（2 * 1/2 + 1)

1/2 * 1 = 1/2

1
1s²2s¹

-4663.3

-4663.3

-4663.3

-4663.7

-4663.7

-4663.7

Be

single
（2 * 0 + 1)

1/2 * 0 = 0

0
1s²2s²

-9170.1

-9167.2

-9157.4

-9172.5

-9169.8

-9160.9

B

doublet
（2 * 1/2 + 1)

1/2 * 1 = 1/2

1
1s²2s²2p¹

-15424.0

-15421.6

-15410.8

-15433.6

-15431.1

-15419.2

C

triplet
(2 * 1 + 1)

1/2 * 2 = 1

2
1s²2s²2p²

-23690.2

-23688.8

-23677.8

-23703.5

-23701.8

-23689.0

N

quartet
(2 * 3/2 +1)

1/2 * 3 = 3/2

3
1s²2s²2p³

-34182.8

-34182.5

-34172.3

-34201.3

-34200.8

-34189.8

O

triplet
(2 * 1 + 1)

1/2 * 2 = 1

2
1s²2s²2p⁴

-46998.4

-46997.9

-46987.9

-47033.9

-47033.3

-47022.5

F

doublet
(2 * 1/2 + 1)

1/2 * 1 = 1/2

1
1s²2s²2p⁵

-62436.5

-62436.3

-62429.2

-62494.9

-62494.6

-62486.5

Ne

single
(2 * 0 +1)

1/2 * 0 = 0

0
1s²2s²2p⁶

-80715.6

-80716.1

-80713.2

-80803.3

-80803.9

-80800.6

atom

Mutiplicity
(2S + 1)

S=1/2 * unpaired electron
(S = total electronic spin)　

unpaired electron

CCSD(T) 6-31G*
(kcal/mol)

MP4 6-31G*
(kcal/mol)

MP2 6-31G*
(kcal/mol)

CCSD(T)
6-311+G(2df,2p)
(kcal/mol)

MP4
6-311+G(2df,2p)
(kcal/mol)

MP2
6-311+G(2df,2p)
(kcal/mol)

H⁺

single
（2 * 0 + 1)

1/2 * 0 = 0

0
1s⁰

0.0

0.0

0.0

0.0

0.0

0.0

He⁺

doublet
(2 * 1/2 + 1)

1/2 * 1 = 1/2

1
1s¹

-1251.0

-1251.0

-1251.0

-1253.9

-1253.9

-1253.9

Li⁺

single
(2 * 0 +1)

1/2 * 0 = 0

0
1s²

-4540.4

-4540.4

-4540.4

-4540.6

-4540.6

-4540.6

Be⁺

doublet
（2 * 1/2 + 1)

1/2 * 1 = 1/2

1
1s²2s¹

-8958.0

-8958.0

-8958.0

-8958.5

-8958.5

-8958.5

B⁺

single
（2 * 0 + 1)

1/2 * 0 = 0

0
1s²2s²

-15244.2

-15240.8

-15228.4

-15245.7

-15242.2

-15230.0

C⁺

doublet
（2 * 1/2 + 1)

1/2 * 1 = 1/2

1
1s²2s²2p¹

-23441.2

-23438.6

-23425.6

-23447.3

-23444.4

-23431.0

N⁺

triplet
(2 * 1 + 1)

1/2 * 2 = 1

2
1s²2s²2p²

-33853.9

-33852.2

-33839.7

-33869.7

-33867.8

-33855.1

O⁺

quartet
(2 * 3/2 +1)

1/2 * 3 = 3/2

3
1s²2s²2p³

-46699.5

-46699.0

-46689.5

-46730.2

-46729.8

-46719.7

F⁺

triplet
(2 * 1 + 1)

1/2 * 2 = 1

2
1s²2s²2p⁴

-62050.3

-62049.9

-62041.6

-62100.8

-62100.4

-62090.8

Ne⁺

doublet
(2 * 1/2 + 1)

1/2 * 1 = 1/2

1
1s²2s²2p⁵

-80231.8

-80231.8

-80225.9

-80310.8

-80310.6

-80303.2

Atom

CCSD(T)
6-31G*
(kcal/mol)

MP4
6-31G*
(kcal/mol)

MP2
6-31G*
(kcal/mol)

CCSD(T)
6-311+G(2df,2p)
(kcal/mol)

MP4
6-311+G(2df,2p)
(kcal/mol)

MP2
6-311+G(2df,2p)
(kcal/mol)

real
(kcal/mol)

real
(kJ/mol)

H

312.6

312.6

312.6

313.6

313.6

313.6

313.6

1312.0

He

550.0

549.9

547.7

560.0

559.9

556.2

567.0

2372.3

Li

122.9

122.9

122.9

123.1

123.1

123.1

124.3

520.2

Be

212.0

209.2

199.4

214.0

211.4

202.5

215.0

899.5

B

179.8

180.8

182.4

188.0

188.9

189.2

191.3

800.6

C

249.0

250.2

252.2

256.2

257.3

258.0

259.7

1086.5

N

328.9

330.3

332.6

331.6

332.9

334.7

335.1

1402.3

O

298.8

298.9

298.5

303.7

303.5

302.8

314.0

1313.9

F

386.2

386.4

387.6

394.1

394.3

395.8

401.8

1681.0

Ne

483.8

484.3

487.4

492.5

493.3

497.4

497.3

2080.7

Atom

絕對誤差
CCSD(T)
6-31G*

絕對誤差
MP4
6-31G*

絕對誤差
MP2
6-31G*

絕對誤差
CCSD(T)
6-311+G(2df,2p)

絕對誤差
MP4
6-311+G(2df,2p)

絕對誤差
MP2
6-311+G(2df,2p)

H

0.9

0.9

0.9

-0.1

-0.1

-0.1

He

16.9

17.1

19.3

7.0

7.1

10.7

Li

1.4

1.4

1.4

1.2

1.2

1.2

Be

2.9

5.8

15.6

1.0

3.6

12.5

B

11.6

10.5

8.9

3.4

2.4

2.2

C

10.7

9.5

7.5

3.5

2.3

1.7

N

6.3

4.9

2.6

3.5

2.2

0.5

O

15.2

15.1

15.6

10.3

10.5

11.2

F

15.6

15.3

14.2

7.7

7.5

6.0

Ne

13.5

13.0

9.9

4.8

4.0

-0.1